3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine

C20H18F3N5O4S — CID 176965987

IUPAC3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine
SMILESCOc1cc2c(NSc3c(OC)cccc3OC)noc2cc1Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C20H18F3N5O4S/c1-29-12-5-4-6-13(30-2)18(12)33-28-19-10-7-15(31-3)11(8-14(10)32-27-19)24-17-9-16(25-26-17)20(21,22)23/h4-9H,1-3H3,(H,27,28)(H2,24,25,26)
InChIKeyFRYCHXFEZOURLO-UHFFFAOYSA-N
MW481.46 g/mol
LogP5.46
Rot. Bonds8

About 3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine

3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine (PubChem CID 176965987) has the molecular formula C20H18F3N5O4S and a molecular weight of 481.46 g/mol. Its IUPAC name is 3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine.

Molecular Properties

Compound Name3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine
PubChem CID176965987
Molecular FormulaC20H18F3N5O4S
Molecular Weight481.46 g/mol
Exact Mass481.10
IUPAC Name3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine
SMILESCOc1cc2c(NSc3c(OC)cccc3OC)noc2cc1Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C20H18F3N5O4S/c1-29-12-5-4-6-13(30-2)18(12)33-28-19-10-7-15(31-3)11(8-14(10)32-27-19)24-17-9-16(25-26-17)20(21,22)23/h4-9H,1-3H3,(H,27,28)(H2,24,25,26)
InChIKeyFRYCHXFEZOURLO-UHFFFAOYSA-N
XLogP5.46
TPSA106.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.46
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-[(5-tert-butyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 176511431
6-N-(5-cyclopropyl-1-ethylpyrazol-3-yl)-3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
CID 176965946
6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-[4-[4-(dimethylamino)-2,2-difluorobutyl]-2,6-dimethoxyphenyl]sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
CID 176965989
N-[6-[(5-chloro-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 176511407
6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(3,5-difluoro-2,6-dimethoxyphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine;6-N-(5-cyclopropyl-1H-pyrazol-3-yl)-3-N-(4-fluoro-3-methoxynaphthalen-2-yl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
CID 176965926
3-N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-6-N-(5-ethyl-1H-pyrazol-3-yl)-5-methoxy-1,2-benzoxazole-3,6-diamine
CID 176966136
N-[6-[(5-cyclopropyl-1-methylpyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 176511418
N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxy-4-[(2S)-oxetan-2-yl]benzenesulfonamide
CID 177114464
6-N-[3-cyclopropyl-1-[(4-methoxyphenyl)methyl]pyrazol-5-yl]-3-N-(2,6-dimethoxy-4-pyridin-3-ylphenyl)sulfanyl-5-methoxy-1,2-benzoxazole-3,6-diamine
CID 176965881
N-(2,6-dimethoxyphenyl)sulfanyl-6-(ethoxymethyl)-4-methoxy-1,2-benzoxazol-3-amine
CID 146288921
N-(2,6-dimethoxyphenyl)sulfanyl-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]-2,3-dihydrofuro[2,3-e][1,2]benzoxazol-8-amine
CID 168942380
N-[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-5-methoxy-1,2-benzoxazol-3-yl]-4-[(3-fluoroazetidin-1-yl)methyl]-2,6-dimethoxybenzenesulfonamide
CID 176511499

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine?
The IUPAC name of 3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine (CID 176965987) is 3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine.
What is the SMILES notation for 3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine?
The canonical SMILES for 3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine is COc1cc2c(NSc3c(OC)cccc3OC)noc2cc1Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine?
The InChIKey is FRYCHXFEZOURLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O4S/c1-29-12-5-4-6-13(30-2)18(12)33-28-19-10-7-15(31-3)11(8-14(10)32-27-19)24-17-9-16(25-26-17)20(21,22)23/h4-9H,1-3H3,(H,27,28)(H2,24,25,26).
What are the key properties of 3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine?
3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine has a molecular weight of 481.46 g/mol, XLogP of 5.46, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,6-dimethoxyphenyl)sulfanyl-5-methoxy-6-N-[5-(trifluoromethyl)-1H-pyrazol-3-yl]-1,2-benzoxazole-3,6-diamine is sourced from PubChem (CID 176965987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).